化工社化工社 化学情報印刷レポート · 研究参考用
1-ブロモ-4-tert-ブチルベンゼン
1-ブロモ-4-tert-ブチルベンゼン · 1-tert-ブチル-4-ブロモベンゼン · 4-ブロモ-1-tert-ブチルベンゼン · 4-ブロモ-1-(tert-ブチル)ベンゼン · 1-ブロモ-4-(1,1-ジメチルエチル)ベンゼン · 4-tert-ブチル-1-ブロモベンゼン · 4-tert-ブチルフェニルブロミド · 4-tert-ブチルブロモベンゼン
識別子と物理属性
| CAS No. | 3972-65-4 |
|---|---|
| 分子式 | C10H13Br |
| 平均分子量 | 213.11 g/mol |
| 単同位体質量 | 212.02006 g/mol |
| SMILES | CC(C)(C)c1ccc(Br)cc1 |
| InChIKey | XHCAGOVGSDHHNP-UHFFFAOYSA-N |
| PubChem CID | 77595 |
| EC No. | 223-599-2 |
| DTXSID | DTXSID70192805 |
| 現地名 | 1-ブロモ-4-tert-ブチルベンゼン |
化学・物理的性質
| XLogP | 4.4 |
|---|---|
| 極性表面積 | 0 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 0 |
| 回転可能結合数 | 1 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 115 |
| 融点 | 13-16 °C(lit.) |
| 沸点 | 80-81 °C2 mm Hg(lit.) |
| 密度 | 1.229 g/mL at 25 °C(lit.) |
| 屈折率 | n20/D 1.533(lit.) |
| 引火点 | 97 °C |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | 液体 |
| 色 | 無色透明～微黄色透明 |
| 比重 | 1.229 |
| 溶解度 | 水に不溶。 |
| BRN | 1859117 |
| InChI | InChI=1S/C10H13Br/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3 |
| InChIKey | XHCAGOVGSDHHNP-UHFFFAOYSA-N |
| SMILES | C1(Br)=CC=C(C(C)(C)C)C=C1 |
| CAS データベース | 3972-65-4(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 1-bromo-4-(1,1-dimethylethyl)-(3972-65-4) |
化学的特性
clear colorless to slightly yellow liquid
安全性と法規制
| GHS 分類 | WarningH302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (10%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (10%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (90%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | 4-Bromo-t-butylbenzene: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (10%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (90%) |
| 水環境危害等級（WGK） | 3 |
| 税関コード | 29036990 |
| 危険文句（R） | 36/37/38 |
| 化審法 | 新規公示化学物質（2011年4月1日以降届出） |
| 消防法 | 危-4-3-III |
| 危険表示 | Xi |
| 安全措置（S） | 23-24/25-37/39-26 |
| 危険等級 | IRRITANTEye Irrit. 2Skin Irrit. 2 |
| 貯蔵分類 | 10 - Combustible liquids |
用途
使用
1-Bromo-4-tert-butylbenzene was used in the synthesis of 4-tert-butyl-phenylboronic acid1, 1-deoxy analogs of CP-47,497 (n = 0 to 7) and 1-deoxy analogs of CP-55,940 (n = 0 to 7). It undergoes lithium-bromide exchange reactions with n-butyllithium and tert-butyllithium at 0°C in various solvents.
一般的な説明
1-Bromo-4-tert-butylbenzene undergoes lithium-bromide exchange reactions with n-butyllithium and tert-butyllithium at 0°C in various solvents.